KINISOT.py v 2.0.1: 2023-07-10 18:15 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 195.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Exo_TS1_G16_PCM_DCM_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_DCM_v_01 281.6 o Exo_TS1_G16_PCM_DCM_v_01_reactant: iso @ 14 2.229e+02 1.051e+00 2.708e+00 o Exo_TS1_G16_PCM_DCM_v_01: iso @ 14 273.2 9.720e+01 1.033e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.030890 2.293214 1.017860 0.979205 2.356234 1.011489 2.383305 --------------------------------------------------------------------------